methyl 3-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanylmethyl]benzoate

C20H14N4O2S2 — CID 155541051

IUPACmethyl 3-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1cccc(CSc2nc(N)c(C#N)c(-c3cccs3)c2C#N)c1
InChIInChI=1S/C20H14N4O2S2/c1-26-20(25)13-5-2-4-12(8-13)11-28-19-15(10-22)17(16-6-3-7-27-16)14(9-21)18(23)24-19/h2-8H,11H2,1H3,(H2,23,24)
InChIKeyLLFDKESQGBJKPL-UHFFFAOYSA-N
MW406.49 g/mol
LogP4.21
Rot. Bonds5

About methyl 3-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanylmethyl]benzoate

methyl 3-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanylmethyl]benzoate (PubChem CID 155541051) has the molecular formula C20H14N4O2S2 and a molecular weight of 406.49 g/mol. Its IUPAC name is methyl 3-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanylmethyl]benzoate
PubChem CID155541051
Molecular FormulaC20H14N4O2S2
Molecular Weight406.49 g/mol
Exact Mass406.06
IUPAC Namemethyl 3-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1cccc(CSc2nc(N)c(C#N)c(-c3cccs3)c2C#N)c1
InChIInChI=1S/C20H14N4O2S2/c1-26-20(25)13-5-2-4-12(8-13)11-28-19-15(10-22)17(16-6-3-7-27-16)14(9-21)18(23)24-19/h2-8H,11H2,1H3,(H2,23,24)
InChIKeyLLFDKESQGBJKPL-UHFFFAOYSA-N
XLogP4.21
TPSA112.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanylmethyl]benzoate?
The IUPAC name of methyl 3-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanylmethyl]benzoate (CID 155541051) is methyl 3-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 3-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanylmethyl]benzoate?
The canonical SMILES for methyl 3-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanylmethyl]benzoate is COC(=O)c1cccc(CSc2nc(N)c(C#N)c(-c3cccs3)c2C#N)c1.
What is the InChIKey of methyl 3-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanylmethyl]benzoate?
The InChIKey is LLFDKESQGBJKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O2S2/c1-26-20(25)13-5-2-4-12(8-13)11-28-19-15(10-22)17(16-6-3-7-27-16)14(9-21)18(23)24-19/h2-8H,11H2,1H3,(H2,23,24).
What are the key properties of methyl 3-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanylmethyl]benzoate?
methyl 3-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanylmethyl]benzoate has a molecular weight of 406.49 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanylmethyl]benzoate is sourced from PubChem (CID 155541051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).